sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate

C18H33N2NaO5S — CID 118256705

IUPACsodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate
SMILESCNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H34N2O5S.Na/c1-19-17(21)18(22)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-26(23,24)25;/h5,7H,2-4,6,8-16H2,1H3,(H,19,21)(H,20,22)(H,23,24,25);/q;+1/p-1/b7-5-;
InChIKeyCUJZDEQJSLWRFA-YJOCEBFMSA-M
MW412.53 g/mol
LogP-0.75
Rot. Bonds15

About sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate

sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate (PubChem CID 118256705) has the molecular formula C18H33N2NaO5S and a molecular weight of 412.53 g/mol. Its IUPAC name is sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate
PubChem CID118256705
Molecular FormulaC18H33N2NaO5S
Molecular Weight412.53 g/mol
Exact Mass412.20
IUPAC Namesodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate
SMILESCNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H34N2O5S.Na/c1-19-17(21)18(22)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-26(23,24)25;/h5,7H,2-4,6,8-16H2,1H3,(H,19,21)(H,20,22)(H,23,24,25);/q;+1/p-1/b7-5-;
InChIKeyCUJZDEQJSLWRFA-YJOCEBFMSA-M
XLogP-0.75
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate?
The IUPAC name of sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate (CID 118256705) is sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate.
What is the SMILES notation for sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate?
The canonical SMILES for sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate is CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate?
The InChIKey is CUJZDEQJSLWRFA-YJOCEBFMSA-M. The full InChI is InChI=1S/C18H34N2O5S.Na/c1-19-17(21)18(22)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-26(23,24)25;/h5,7H,2-4,6,8-16H2,1H3,(H,19,21)(H,20,22)(H,23,24,25);/q;+1/p-1/b7-5-;.
What are the key properties of sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate?
sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate has a molecular weight of 412.53 g/mol, XLogP of -0.75, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate is sourced from PubChem (CID 118256705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).